4-[2-(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperazin-2-one

• ChemBase ID: 736040
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1CC(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCNC(=O)C1
• InChI: InChI=1S/C19H25N5O3/c1-2-3-9-16-21-24(14-18(26)22-11-10-20-17(25)13-22)19(27)23(16)12-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,20,25)
• InChIKey: LSPAQOQCJPADOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]piperazin-2-one
• IUPAC Traditional name: 4-[2-(4-benzyl-3-butyl-5-oxo-1,2,4-triazol-1-yl)acetyl]piperazin-2-one
• Synonyms: 4-[(4-benzyl-3-butyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.725702
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0432247
• LogD (pH = 7.4): 1.0432245
• Log P: 1.0432247
• Molar Refractivity: 99.9352 cm^3
• Polarizability: 38.338455 Å^3
• Polar Surface Area: 85.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.95
• LOG S: -2.41
• Polar Surface Area: 89.23 Å^2
• Rotatable Bonds: 7